CAS 763114-26-7

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Also known as: 763114-26-7, 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid, 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoic acid, C16h11fn2o3, Benzoic acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-, Mfcd14636678

Molecular Formula

C₁₆H₁₁FN₂O₃

Molecular Weight

298.27 g/mol

InChI Key

PAXLJNGPFJEKQX-UHFFFAOYSA-N

1 2D Structure

CAS 763114-26-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

2.1.2 InChI

InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)

2.1.3 InChI Key

PAXLJNGPFJEKQX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 763114-26-7

2. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic Acid

3. 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoic Acid

4. C16h11fn2o3

5. Benzoic Acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-

6. Mfcd14636678

7. 2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoic Acid

8. Schembl78452

9. Ambz0090

10. Dtxsid20647416

11. Bcp01659

12. Cs-m1900

13. Rb3259

14. Zinc82046554

15. Akos015996964

16. Am85904

17. Sb17769

18. Ss-4579

19. Ac-29313

20. Sy033510

21. Ft-0688443

22. A856104

23. 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoicacid

24. 2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-benzoic Acid

25. 2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)benzoic Acid

26. 2-fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic Acid

27. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1 -yl)methyl]benzoic Acid

28. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazine-1-yl)methyl]benzoic Acid

29. Not Available;2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoic Acid

2.3 Create Date

2008-06-16

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₁FN₂O₃
Molecular Weight	298.27 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	298.07537038 g/mol
Monoisotopic Mass	298.07537038 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	494
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1